2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid

C12H15BrN2O3 — CID 104543371

IUPAC2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cccnc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-3-6-9(12(17)18)15-11(16)8-5-4-7-14-10(8)13/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNTKSHKBWAFYSPT-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.22
Rot. Bonds6

About 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid

2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid (PubChem CID 104543371) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
PubChem CID104543371
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cccnc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-2-3-6-9(12(17)18)15-11(16)8-5-4-7-14-10(8)13/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNTKSHKBWAFYSPT-UHFFFAOYSA-N
XLogP2.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
(2S)-2-[(2-methoxypyridine-3-carbonyl)amino]hexanoic acid
CID 107144610
(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 114036704
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2S)-2-[[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]hexanoic acid
CID 120615249
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-bromo-N-pentan-3-ylpyridine-3-carboxamide
CID 103751829
(2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]hexanoic acid
CID 114037268
(2S)-2-[(3-propan-2-yloxypyridine-2-carbonyl)amino]hexanoic acid
CID 120615460
2-[(3-bromo-2-pyridinyl)amino]hexanoic acid
CID 122060294
2-[(3-hydroxypyridine-2-carbonyl)amino]pentanoic acid
CID 54860839

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid (CID 104543371) is 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid is CCCCC(NC(=O)c1cccnc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid?
The InChIKey is NTKSHKBWAFYSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-6-9(12(17)18)15-11(16)8-5-4-7-14-10(8)13/h4-5,7,9H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid?
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 104543371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).